benzyl N-{3-formylbicyclo[2.2.1]hept-5-en-2-yl}carbamate

• ChemBase ID: 280135
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: C1(C(C2C=CC1C2)C=O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=CC1C2C=CC(C1NC(=O)OCc1ccccc1)C2
• InChI: InChI=1S/C16H17NO3/c18-9-14-12-6-7-13(8-12)15(14)17-16(19)20-10-11-4-2-1-3-5-11/h1-7,9,12-15H,8,10H2,(H,17,19)
• InChIKey: BBEFTHISPJVNDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-{3-formylbicyclo[2.2.1]hept-5-en-2-yl}carbamate
• IUPAC Traditional name: benzyl N-{3-formylbicyclo[2.2.1]hept-5-en-2-yl}carbamate
• Synonyms: benzyl 3-formylbicyclo[2.2.1]hept-5-en-2-ylcarbamate

Database IDs

• MDL Number: MFCD13806392
• PubChem SID: 180665666
• PubChem CID: 16228783

CALCULATED PROPERTIES

• Acid pKa: 14.335867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.938234
• LogD (pH = 7.4): 1.9382339
• Log P: 1.938234
• Molar Refractivity: 75.5071 cm^3
• Polarizability: 29.01665 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.584

Product Information

• Purity: 95%